(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methyl-1,3-thiazol-3-ium-3-yl)hexanoate; 4-methylbenzenesulfonate

Systemtic Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methyl-1,3-thiazol-3-ium-3-yl)hexanoate; 4-methylbenzenesulfonate Openeye Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methylthiazol-3-ium-3-yl)hexanoate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 6-(4-methyl-3-thiazol-3-iumyl)hexanoic acid (2-heptadecyl-1,3-dioxolan-4-yl)methyl ester IUPAC Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(4-methyl-1,3-thiazol-3-ium-3-yl)hexanoate; 4-methylbenzenesulfonate Traditional Name: 6-(4-methylthiazol-3-ium-3-yl)hexanoic acid (2-heptadecyl-1,3-dioxolan-4-yl)methyl ester tosylate Formula: C38H63NO7S2 MolecularWeight: 710.03932

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C31H56NO4S.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-35-25-29(36-31)24-34-30(33)21-18-17-20-23-32-27-37-26-28(32)2;1-6-2-4-7(5-3-6)11(8,9)10/h26-27,29,31H,3-25H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1